material

HgTe

ID:

mp-2730

DOI:

10.17188/1201497


Tags: Mercury telluride Coloradoite Mercury telluride - phase I Mercury telluride (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.169 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.38 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 177.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 307.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 76.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 354.9
Ni (mp-23) <1 0 0> <1 0 0> 0.001 221.8
Ge (mp-32) <1 1 0> <1 1 0> 0.002 188.2
Ge (mp-32) <1 1 1> <1 1 1> 0.002 230.5
Cu (mp-30) <1 0 0> <1 0 0> 0.003 221.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 188.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 188.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.018 188.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.019 221.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.019 230.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.019 44.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.020 307.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.021 310.5
AlN (mp-661) <0 0 1> <1 1 1> 0.025 76.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.029 250.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.029 44.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.032 62.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.033 76.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.038 354.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.038 188.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.039 230.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.039 44.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.039 230.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.042 62.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.043 221.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.044 76.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.046 188.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.048 76.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.051 177.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.056 125.5
Si (mp-149) <1 1 0> <1 1 0> 0.061 125.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.071 310.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.072 310.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.073 230.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.079 221.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.080 313.7
Mg (mp-153) <0 0 1> <1 1 0> 0.083 313.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.084 266.2
WS2 (mp-224) <1 1 1> <1 1 0> 0.086 313.7
Mg (mp-153) <1 0 0> <1 1 0> 0.087 250.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.088 310.5
C (mp-48) <0 0 1> <1 0 0> 0.100 221.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.100 313.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.102 354.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.102 125.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.104 221.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.106 177.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 33 33 0 0 0
33 44 33 0 0 0
33 33 44 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
60 -25.4 -25.4 0 0 0
-25.4 60 -25.4 0 0 0
-25.4 -25.4 60 0 0 0
0 0 0 52.4 0 0
0 0 0 0 52.4 0
0 0 0 0 0 52.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
1.88
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Te Hg
Final Energy/Atom
-1.8917 eV
Corrected Energy
-3.7833 eV
-3.7833 eV = -3.7833 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639232
  • 639233
  • 639234
  • 639235
  • 639236
  • 639237
  • 639238
  • 639239
  • 639240
  • 639243
  • 639244
  • 639245
  • 639248
  • 600726
  • 639255
  • 639257
  • 639258
  • 639259
  • 639261
  • 639262
  • 657056
  • 162602
  • 60203
  • 604601
  • 603712
  • 43714
  • 53955
  • 31845

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)